3-tert-butyl-5-methyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide

C13H19NO2S — CID 84634983

IUPAC3-tert-butyl-5-methyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
SMILESCc1cccc2c1NC(C(C)(C)C)CS2(=O)=O
InChIInChI=1S/C13H19NO2S/c1-9-6-5-7-10-12(9)14-11(13(2,3)4)8-17(10,15)16/h5-7,11,14H,8H2,1-4H3
InChIKeySLZLBGOYVOCTQA-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.61
Rot. Bonds

About 3-tert-butyl-5-methyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide

3-tert-butyl-5-methyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide (PubChem CID 84634983) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 3-tert-butyl-5-methyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide.

Molecular Properties

Compound Name3-tert-butyl-5-methyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
PubChem CID84634983
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name3-tert-butyl-5-methyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
SMILESCc1cccc2c1NC(C(C)(C)C)CS2(=O)=O
InChIInChI=1S/C13H19NO2S/c1-9-6-5-7-10-12(9)14-11(13(2,3)4)8-17(10,15)16/h5-7,11,14H,8H2,1-4H3
InChIKeySLZLBGOYVOCTQA-UHFFFAOYSA-N
XLogP2.61
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carboxylic acid
CID 84629996
5-chloro-3-ethyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
CID 84632115
2-tert-butyl-4,7-dimethyl-2,3-dihydro-1H-indole
CID 4562956
3-ethyl-5-fluoro-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
CID 84625811
5-bromo-3-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
CID 84644763
5-methyl-1,1-dioxo-3,4-dihydro-1λ6,4-benzothiazin-2-one
CID 115094758
(2R)-7-methyl-2-(trifluoromethyl)-2,3-dihydro-1H-indole
CID 130642989
1-(5-ethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)-N-methylmethanamine
CID 84635329
3-methyl-1,1-dioxo-6-(trifluoromethyl)-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one
CID 115098357
2-(5-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetonitrile
CID 84636342
5-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carbonitrile
CID 84625027
(5-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)methanamine
CID 84625983

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-methyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide?
The IUPAC name of 3-tert-butyl-5-methyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide (CID 84634983) is 3-tert-butyl-5-methyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide.
What is the SMILES notation for 3-tert-butyl-5-methyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide?
The canonical SMILES for 3-tert-butyl-5-methyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide is Cc1cccc2c1NC(C(C)(C)C)CS2(=O)=O.
What is the InChIKey of 3-tert-butyl-5-methyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide?
The InChIKey is SLZLBGOYVOCTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-9-6-5-7-10-12(9)14-11(13(2,3)4)8-17(10,15)16/h5-7,11,14H,8H2,1-4H3.
What are the key properties of 3-tert-butyl-5-methyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide?
3-tert-butyl-5-methyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide has a molecular weight of 253.37 g/mol, XLogP of 2.61, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-methyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide is sourced from PubChem (CID 84634983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).